4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile

C23H29FN4O4S — CID 166657748

IUPAC4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile
SMILESC[C@H]1C[C@@H]2[C@](c3cc(OCC4CC(C#N)C5CC4C5)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O
InChIInChI=1S/C23H29FN4O4S/c1-13-5-21-23(12-32-13,27-22(26)28(2)33(21,29)30)19-9-18(3-4-20(19)24)31-11-17-8-16(10-25)14-6-15(17)7-14/h3-4,9,13-17,21H,5-8,11-12H2,1-2H3,(H2,26,27)/t13-,14?,15?,16?,17?,21+,23+/m0/s1
InChIKeyLSJWGERAUGMBPC-BUYPJSQLSA-N
MW476.57 g/mol
LogP2.35
Rot. Bonds4

About 4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile

4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile (PubChem CID 166657748) has the molecular formula C23H29FN4O4S and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile
PubChem CID166657748
Molecular FormulaC23H29FN4O4S
Molecular Weight476.57 g/mol
Exact Mass476.19
IUPAC Name4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile
SMILESC[C@H]1C[C@@H]2[C@](c3cc(OCC4CC(C#N)C5CC4C5)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O
InChIInChI=1S/C23H29FN4O4S/c1-13-5-21-23(12-32-13,27-22(26)28(2)33(21,29)30)19-9-18(3-4-20(19)24)31-11-17-8-16(10-25)14-6-15(17)7-14/h3-4,9,13-17,21H,5-8,11-12H2,1-2H3,(H2,26,27)/t13-,14?,15?,16?,17?,21+,23+/m0/s1
InChIKeyLSJWGERAUGMBPC-BUYPJSQLSA-N
XLogP2.35
TPSA118.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile with MolForge

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Related Compounds

(4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
CID 130302452
CID 159038090
CID 159038090
2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
CID 137406884
(4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-4-pyridinyl)oxy]phenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine;3-[[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[1.1.1]pentane-1-carbonitrile
CID 157058026
(4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 155001024
(4aS,7R,8aR)-4a-[5-[(4-chloro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(1-methoxyethenyl)-2-methyl-8-methylidene-1,1-dioxo-5,8a-dihydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
CID 166657574
N-[3-(3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 78078198
N-[3-(3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 78077777
[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol
CID 123677529
(4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
CID 129201667
N-[3-[(4aS,7S,7aR)-3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide
CID 71468495
(4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide
CID 158367583

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile?
The IUPAC name of 4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile (CID 166657748) is 4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile.
What is the SMILES notation for 4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile?
The canonical SMILES for 4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile is C[C@H]1C[C@@H]2[C@](c3cc(OCC4CC(C#N)C5CC4C5)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.
What is the InChIKey of 4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile?
The InChIKey is LSJWGERAUGMBPC-BUYPJSQLSA-N. The full InChI is InChI=1S/C23H29FN4O4S/c1-13-5-21-23(12-32-13,27-22(26)28(2)33(21,29)30)19-9-18(3-4-20(19)24)31-11-17-8-16(10-25)14-6-15(17)7-14/h3-4,9,13-17,21H,5-8,11-12H2,1-2H3,(H2,26,27)/t13-,14?,15?,16?,17?,21+,23+/m0/s1.
What are the key properties of 4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile?
4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile has a molecular weight of 476.57 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile is sourced from PubChem (CID 166657748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).